Gaussian 09 GINC-KIMIK2030 CBGUSER 000236129 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 270.20039999999983 0 1 AuxInfo=1/0/N:18,14,15,11,12,17,13,9,10,16,19,8,7,6,4,5,2,3,1/E:(2,3)(4,5)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:30SO1O1O1O1NNNC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:s1;s1;;;s1;;;s1;s6;s9;s9;;s11s13;s12s13;s4s7s10;s8s10;s13;s5s7s8;s6;s11;s12;s14;s15;s17;s7;s8;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25175.inp" -scrdir="/scratch/" chk=000236129.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000236129 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 17 18 18 18 2 3 6 9 16 19 10 20 16 19 26 17 19 27 11 12 16 17 14 21 15 22 14 15 18 23 24 25 28 29 30 1.4525 1.4434 1.7252 1.7146 1.2129 1.215 1.413 1.032 1.4274 1.4201 1.0309 1.4056 1.416 1.0224 1.4008 1.4011 1.4899 1.3639 1.3935 1.0957 1.3936 1.0965 1.4069 1.4067 1.4904 1.0889 1.0891 1.1089 1.1023 1.0997 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 3 3 6 1 1 10 16 16 19 17 17 19 1 1 11 6 6 16 9 9 14 9 9 15 14 14 15 11 11 13 12 12 13 4 4 7 8 8 10 13 13 13 28 28 29 5 5 7 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 3 6 9 6 9 9 10 20 20 19 26 26 19 27 27 11 12 12 16 17 17 14 21 21 15 22 22 15 18 18 13 23 23 13 24 24 7 10 10 10 25 25 28 29 30 29 30 30 7 8 8 121.371 106.402 109.4005 103.9787 110.0924 104.0112 124.4732 121.218 114.1688 124.9836 118.1285 116.8856 122.8218 119.3802 117.7652 120.2607 120.0594 119.6786 114.4371 124.712 120.8458 120.328 120.0221 119.6474 120.2999 120.0543 119.6436 119.4658 120.2972 120.231 120.1009 119.9087 119.9902 120.1219 119.8656 120.0124 118.5942 126.5855 114.8167 120.8648 116.1674 122.9559 110.6961 112.5784 112.7112 106.8265 106.8547 106.81 122.6139 121.8367 115.548 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2 2 3 3 9 9 2 2 3 3 6 6 1 1 20 20 19 19 26 26 16 16 26 26 19 19 27 27 17 17 27 27 1 1 12 12 1 1 11 11 6 6 17 17 6 6 16 16 9 9 21 21 9 9 22 22 15 15 18 18 14 14 18 18 14 14 14 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 16 16 16 16 19 19 19 19 17 17 17 17 19 19 19 19 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 18 18 10 20 10 20 10 20 11 12 11 12 11 12 16 17 16 17 4 10 4 10 5 8 5 8 10 25 10 25 5 7 5 7 14 21 14 21 15 22 15 22 4 7 4 7 8 25 8 25 13 23 13 23 13 24 13 24 11 23 11 23 12 24 12 24 28 29 30 28 29 30 24.903 -150.541 154.1376 -21.3063 -90.5856 93.9705 -21.7704 157.8196 -157.5369 22.0532 91.5849 -88.825 156.8838 -23.9345 -27.3863 151.7954 178.13 -1.2257 -1.2961 179.3482 179.217 -0.3582 -1.3505 179.0743 2.5454 -178.6752 -179.5852 -0.8059 -179.7625 -0.1836 2.3357 -178.0855 -179.7202 0.8548 0.6882 -178.7368 179.7299 -0.8104 -0.6777 178.7821 3.4596 -177.2449 -175.7569 3.5386 176.6145 -2.0799 -4.2532 177.0524 -0.1395 -179.9823 179.2876 -0.5552 0.1188 -179.9829 -179.3432 0.5552 -0.4194 179.4233 -179.5391 0.3036 0.4297 -179.4685 179.55 -0.3482 91.1665 -149.3468 -28.4452 -87.9464 31.5403 152.4419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 162 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50517 LenC2= 8604 LenP2D= 27553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.19D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 88 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00357 0.00413 0.00723 0.00957 0.01226 0.01373 0.01417 0.01546 0.01595 0.01860 0.02019 0.02078 0.02090 0.02119 0.02128 0.02140 0.02227 0.02387 0.02880 0.03582 0.04089 0.04640 0.05108 0.06972 0.07154 0.07360 0.10134 0.10535 0.10878 0.12551 0.14126 0.15100 0.15519 0.15933 0.15967 0.15993 0.16006 0.16017 0.16063 0.16158 0.19264 0.20634 0.21480 0.22363 0.22808 0.23154 0.23669 0.24167 0.24576 0.24991 0.25967 0.28001 0.31053 0.32320 0.33055 0.33435 0.33659 0.33731 0.33932 0.34108 0.34212 0.34911 0.34934 0.38346 0.39329 0.40028 0.41299 0.41617 0.41892 0.42883 0.43131 0.43514 0.44782 0.45281 0.45996 0.46338 0.48652 0.60638 0.73772 0.93289 0.97586 1.52902 2.87293 RFO step: Lambda=-2.20049923D-07. 1 2 3 0.00163374 0.00000139 0.00000000 0.00000325 0.00000319 0.00000319 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3.68831 3.11145 8.68162 3.56123 2.38311 2.37977 2.45472 1.97860 2.63958 2.69764 1.93755 2.76040 2.62046 1.93169 2.66232 2.65894 2.88073 2.87658 2.66579 2.06955 2.66835 2.07155 2.68632 2.68409 2.86545 2.07109 2.07118 2.09347 2.09227 2.08493 2.08638 1.83796 0.57904 1.68567 1.36395 1.79052 2.11675 1.02192 2.64346 1.93965 2.21692 2.05263 2.00494 2.15449 2.06998 2.01180 2.08592 2.06131 2.13589 2.14836 2.10082 2.03296 2.06479 2.11348 2.10461 2.06564 2.08976 2.12778 2.06994 2.10381 2.10917 2.11539 2.08250 2.08522 2.11462 2.08349 2.08508 2.14377 2.13298 2.00637 1.93376 1.90939 1.93583 1.92764 1.94985 1.94865 1.87457 1.87058 1.88916 2.10818 2.17651 1.99791 -0.56641 0.76212 1.95521 -2.99944 0.25092 1.57946 -1.05118 2.10300 -2.92464 0.22954 -1.46461 1.68957 2.62823 -0.46262 0.00710 -3.08375 2.96877 -0.16138 -0.02355 3.12948 -2.95852 0.14788 0.03729 -3.13949 -0.70664 -2.84620 2.77498 0.63541 -2.84904 0.32933 -0.03718 3.14119 -3.14112 0.02707 -0.01268 -3.12767 3.13966 -0.00544 0.01104 -3.13406 -0.19836 2.93187 2.89432 -0.25863 -2.55099 -0.42687 0.63809 2.76221 0.00167 -3.12687 3.11680 -0.01174 0.00166 -3.13936 -3.13635 0.00583 0.01033 3.13885 -3.10683 0.02169 -0.01203 3.12898 3.10505 -0.03712 1.44596 -2.75190 -0.63356 -1.67064 0.41467 2.53302 0.00011 -0.00006 -0.00001 -0.00007 0.00007 0.00006 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00007 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0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00065 0.00023 0.00274 -0.00028 -0.00006 -0.00006 0.00008 0.00000 0.00015 -0.00018 0.00000 0.00013 0.00021 0.00002 0.00001 -0.00001 -0.00007 0.00030 0.00000 0.00001 -0.00003 0.00001 -0.00002 0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00031 0.00030 -0.00002 -0.00006 -0.00038 -0.00069 -0.00061 0.00000 -0.00002 -0.00024 0.00026 -0.00026 0.00002 -0.00014 -0.00016 0.00014 0.00003 -0.00014 0.00036 -0.00021 0.00000 0.00004 -0.00004 -0.00002 -0.00012 0.00015 0.00003 0.00000 -0.00003 -0.00003 0.00003 0.00001 0.00000 0.00005 -0.00005 -0.00015 0.00008 0.00007 -0.00022 0.00013 0.00004 -0.00002 0.00002 0.00001 0.00001 -0.00003 0.00001 0.00016 -0.00015 -0.00001 0.00025 -0.00045 0.00123 0.00053 0.00126 0.00056 -0.00087 -0.00081 -0.00098 -0.00092 -0.00110 -0.00103 -0.00024 -0.00033 0.00030 0.00021 0.00001 -0.00003 -0.00001 -0.00005 -0.00012 -0.00021 -0.00014 -0.00023 -0.00115 -0.00114 0.00020 0.00020 0.00076 0.00085 -0.00052 -0.00043 0.00017 0.00004 0.00011 -0.00002 -0.00014 -0.00010 -0.00008 -0.00003 -0.00044 -0.00041 -0.00034 -0.00030 0.00090 0.00094 0.00082 0.00086 -0.00009 -0.00002 0.00004 0.00011 0.00003 0.00005 -0.00002 0.00000 0.00004 -0.00002 0.00009 0.00002 -0.00001 -0.00003 -0.00006 -0.00007 -0.00045 -0.00044 -0.00041 -0.00041 -0.00040 -0.00037 0.00035 -0.00012 0.00015 -0.00041 0.00008 0.00009 -0.00001 0.00001 -0.00006 0.00001 0.00000 0.00013 -0.00013 -0.00005 0.00005 0.00003 -0.00006 0.00007 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00005 -0.00003 0.00000 0.00001 0.00004 0.00053 0.00032 -0.00042 0.00016 0.00073 -0.00025 -0.00059 -0.00028 0.00002 0.00004 -0.00005 -0.00010 0.00007 0.00010 0.00003 0.00010 -0.00013 -0.00005 0.00020 -0.00015 0.00008 -0.00004 -0.00005 0.00005 0.00006 -0.00011 -0.00004 -0.00002 0.00006 0.00000 -0.00004 0.00004 0.00004 -0.00008 0.00004 -0.00002 0.00006 -0.00004 -0.00013 -0.00002 -0.00001 0.00004 -0.00004 -0.00005 0.00002 0.00004 0.00000 -0.00008 0.00005 0.00003 0.00070 0.00017 0.00071 0.00018 0.00087 0.00034 0.00000 0.00039 -0.00015 0.00023 -0.00044 -0.00006 -0.00046 -0.00038 0.00003 0.00011 0.00004 0.00038 -0.00008 0.00026 0.00007 0.00015 0.00019 0.00027 -0.00032 -0.00021 -0.00057 -0.00046 -0.00009 -0.00017 0.00015 0.00007 0.00017 0.00040 -0.00024 0.00000 -0.00022 -0.00019 0.00018 0.00021 -0.00048 -0.00081 -0.00055 -0.00088 0.00078 0.00066 0.00086 0.00074 0.00021 0.00012 -0.00002 -0.00011 -0.00009 -0.00011 -0.00012 -0.00015 -0.00013 -0.00004 -0.00033 -0.00024 0.00006 0.00008 0.00027 0.00029 -0.00047 -0.00045 -0.00052 -0.00068 -0.00066 -0.00073 0.00101 0.00010 0.00288 -0.00069 0.00003 0.00003 0.00007 0.00001 0.00009 -0.00017 0.00000 0.00027 0.00008 -0.00002 0.00007 0.00002 -0.00013 0.00037 -0.00002 0.00001 -0.00004 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00004 -0.00002 -0.00001 0.00001 0.00008 0.00021 0.00059 -0.00044 0.00010 0.00038 -0.00093 -0.00120 -0.00027 0.00000 -0.00020 0.00021 -0.00036 0.00010 -0.00005 -0.00014 0.00024 -0.00010 -0.00020 0.00056 -0.00036 0.00008 0.00000 -0.00008 0.00003 -0.00006 0.00004 -0.00001 -0.00002 0.00003 -0.00003 -0.00002 0.00005 0.00004 -0.00003 -0.00001 -0.00017 0.00014 0.00003 -0.00035 0.00011 0.00003 0.00002 -0.00002 -0.00004 0.00003 0.00001 0.00001 0.00008 -0.00010 0.00002 0.00095 -0.00028 0.00194 0.00072 0.00213 0.00090 -0.00087 -0.00042 -0.00113 -0.00068 -0.00154 -0.00109 -0.00070 -0.00071 0.00033 0.00032 0.00006 0.00035 -0.00008 0.00021 -0.00005 -0.00007 0.00005 0.00004 -0.00147 -0.00135 -0.00038 -0.00026 0.00067 0.00068 -0.00037 -0.00036 0.00034 0.00044 -0.00013 -0.00003 -0.00037 -0.00028 0.00010 0.00018 -0.00092 -0.00122 -0.00089 -0.00118 0.00169 0.00161 0.00168 0.00159 0.00012 0.00009 0.00002 -0.00001 -0.00005 -0.00006 -0.00014 -0.00015 -0.00008 -0.00006 -0.00025 -0.00022 0.00005 0.00005 0.00021 0.00022 -0.00093 -0.00089 -0.00093 -0.00109 -0.00106 -0.00110 3.68932 3.11156 8.68451 3.56054 2.38313 2.37980 2.45479 1.97861 2.63966 2.69747 1.93755 2.76066 2.62054 1.93167 2.66239 2.65896 2.88060 2.87695 2.66577 2.06956 2.66831 2.07155 2.68629 2.68410 2.86543 2.07109 2.07118 2.09350 2.09225 2.08492 2.08639 1.83803 0.57926 1.68626 1.36351 1.79063 2.11713 1.02099 2.64226 1.93938 2.21692 2.05244 2.00515 2.15413 2.07007 2.01175 2.08578 2.06154 2.13578 2.14817 2.10138 2.03259 2.06487 2.11348 2.10453 2.06567 2.08969 2.12782 2.06992 2.10380 2.10921 2.11536 2.08248 2.08527 2.11465 2.08346 2.08508 2.14360 2.13312 2.00640 1.93341 1.90950 1.93586 1.92766 1.94982 1.94860 1.87460 1.87060 1.88917 2.10826 2.17641 1.99793 -0.56547 0.76184 1.95716 -2.99872 0.25305 1.58036 -1.05206 2.10257 -2.92577 0.22886 -1.46615 1.68848 2.62753 -0.46333 0.00743 -3.08343 2.96882 -0.16103 -0.02363 3.12970 -2.95857 0.14781 0.03734 -3.13946 -0.70811 -2.84756 2.77460 0.63516 -2.84837 0.33001 -0.03755 3.14083 -3.14078 0.02751 -0.01281 -3.12770 3.13929 -0.00572 0.01114 -3.13388 -0.19928 2.93065 2.89344 -0.25982 -2.54930 -0.42527 0.63977 2.76380 0.00179 -3.12678 3.11683 -0.01174 0.00160 -3.13942 -3.13649 0.00568 0.01025 3.13880 -3.10708 0.02147 -0.01198 3.12903 3.10527 -0.03690 1.44504 -2.75279 -0.63449 -1.67174 0.41361 2.53192 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000028 0.005445 0.001634 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.614196e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 17 18 18 18 2 3 6 9 16 19 10 20 16 19 26 17 19 27 11 12 16 17 14 21 15 22 14 15 18 23 24 25 28 29 30 1.9518 1.6465 4.5941 1.8845 1.2611 1.2593 1.299 1.047 1.3968 1.4275 1.0253 1.4607 1.3867 1.0222 1.4088 1.4071 1.5244 1.5222 1.4107 1.0952 1.412 1.0962 1.4215 1.4204 1.5163 1.096 1.096 1.1078 1.1072 1.1033 1.1041 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 3 3 6 1 1 10 16 16 19 17 17 19 1 1 11 6 6 16 9 9 14 9 9 15 14 14 15 11 11 13 12 12 13 4 4 7 8 8 10 13 13 13 28 28 29 5 5 7 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 3 6 9 6 9 9 10 20 20 19 26 26 19 27 27 11 12 12 16 17 17 14 21 21 15 22 22 15 18 18 13 23 23 13 24 24 7 10 10 10 25 25 28 29 30 29 30 30 7 8 8 105.3071 33.1767 96.582 78.1486 102.5894 121.2809 58.5515 151.4591 111.1338 127.0204 117.6073 114.8745 123.4433 118.6009 115.2675 119.5145 118.1041 122.3773 123.0922 120.3683 116.4799 118.3035 121.0935 120.5852 118.3525 119.7343 121.9128 118.5986 120.5396 120.8467 121.2028 119.3185 119.4745 121.1586 119.3751 119.4663 122.8291 122.2108 114.9567 110.7966 109.3999 110.9151 110.4455 111.718 111.6492 107.405 107.1765 108.2409 120.7899 124.7047 114.4717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2 2 3 3 9 9 2 2 3 3 6 6 1 1 20 20 19 19 26 26 16 16 26 26 19 19 27 27 17 17 27 27 1 1 12 12 1 1 11 11 6 6 17 17 6 6 16 16 9 9 21 21 9 9 22 22 15 15 18 18 14 14 18 18 14 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 16 16 16 16 19 19 19 19 17 17 17 17 19 19 19 19 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 18 10 20 10 20 10 20 11 12 11 12 11 12 16 17 16 17 4 10 4 10 5 8 5 8 10 25 10 25 5 7 5 7 14 21 14 21 15 22 15 22 4 7 4 7 8 25 8 25 13 23 13 23 13 24 13 24 11 23 11 23 12 24 12 24 28 29 30 28 29 -32.4531 43.6664 112.0253 -171.8551 14.3767 90.4963 -60.2284 120.4929 -167.5696 13.1518 -83.9161 96.8052 150.5867 -26.506 0.407 -176.6857 170.0979 -9.2465 -1.3495 179.3061 -169.5108 8.4726 2.1368 -179.8798 -40.4874 -163.0755 158.9947 36.4066 -163.2379 18.8694 -2.1305 179.9768 -179.9729 1.5509 -0.7263 -179.2025 179.8893 -0.3117 0.6326 -179.5684 -11.3652 167.9837 165.8325 -14.8186 -146.1611 -24.4581 36.5599 158.2629 0.0955 -179.1566 178.5797 -0.6724 0.0948 -179.8719 -179.6995 0.3338 0.5921 179.843 -178.0082 1.2428 -0.6894 179.2773 177.9063 -2.1269 82.8477 -157.6725 -36.3001 -95.7209 23.7589 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.20039999999983 AuxInfo=1/0/N:18,14,15,11,12,17,13,9,10,16,19,8,7,6,4,5,2,3,1/E:(2,3)(4,5)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:30SO1O1O1O1NNNC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:s1;s1;;;s1;;;s1;s6;s9;s9;;s11s13;s12s13;s4s7s10;s8s10;s13;s5s7s8;s6;s11;s12;s14;s15;s17;s7;s8;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.452513 0.000000 1.443416 2.525095 0.000000 4.484527 5.203871 5.113400 0.000000 6.666295 6.305396 7.839390 4.586380 0.000000 1.725184 2.549751 2.502551 2.815615 5.497837 0.000000 5.200126 5.316346 6.208717 2.272892 2.313659 3.716355 0.000000 4.602807 4.054948 5.809103 4.061488 2.301424 3.735314 2.399245 0.000000 1.714611 2.589251 2.593023 4.870216 7.128580 2.710811 5.654959 5.279451 0.000000 2.780744 2.994848 3.809620 2.417690 4.087899 1.413031 2.458184 2.408869 3.578886 0.000000 2.706067 2.947793 3.852026 5.371335 6.799949 3.526064 5.681580 5.050488 1.400786 3.926434 0.000000 2.703655 3.850749 2.956761 5.288166 8.190185 3.495911 6.493303 6.491179 1.401127 4.555813 2.422589 0.000000 4.521032 5.189740 5.196532 6.498538 8.596208 5.211771 7.258280 7.175451 2.806427 5.811273 2.426471 2.426618 0.000000 4.001791 4.327520 4.992171 6.167157 7.592852 4.719027 6.521704 6.099099 2.423891 5.080513 1.393473 2.798241 1.406941 0.000000 4.000088 4.988451 4.336641 6.094748 8.863288 4.696496 7.242073 7.340274 2.423917 5.582779 2.797859 1.393556 1.406733 2.430129 0.000000 4.055436 4.465241 4.933491 1.212926 3.630511 2.440980 1.427434 2.851274 4.570284 1.489911 4.878361 5.294791 6.386120 5.801788 6.157236 0.000000 3.223277 2.770474 4.405436 3.615901 3.583985 2.460002 2.792140 1.405579 4.084573 1.363853 4.101166 5.301148 6.297661 5.310926 6.286823 2.482677 0.000000 6.011451 6.638814 6.645840 7.651451 9.625492 6.642194 8.376694 8.395734 4.296842 7.166100 3.791905 3.791442 1.490432 2.513292 2.512280 7.604144 7.635843 0.000000 5.487688 5.218996 6.637391 3.595768 1.215025 4.283317 1.420122 1.416027 6.012630 2.873325 5.810983 7.065678 7.660082 6.701862 7.818118 2.525627 2.477585 8.782028 0.000000 2.426252 3.462933 2.691258 2.473992 5.968562 1.031968 3.945295 4.452058 3.302474 2.062927 4.291958 3.726157 5.635859 5.364740 4.922414 2.543679 3.290493 7.019951 4.770799 0.000000 2.863034 2.569791 4.188448 5.478455 6.164945 3.604038 5.366567 4.330796 2.167649 3.687478 1.095721 3.416915 3.417875 2.157063 3.893502 4.760768 3.501684 4.668809 5.239918 4.526239 0.000000 2.859664 4.191335 2.581877 5.331812 8.672115 3.551425 6.814624 6.959824 2.168978 4.809157 3.417849 1.096539 3.418667 3.894710 2.157775 5.497794 5.692457 4.668587 7.503064 3.519797 4.324713 0.000000 4.860219 4.945088 5.952526 6.798936 7.632097 5.515234 6.851755 6.286521 3.409484 5.658971 2.154202 3.887114 2.167188 1.088887 3.418486 6.333527 5.699227 2.724904 6.872107 6.230791 2.478454 4.983560 0.000000 4.857629 5.949996 4.955553 6.681240 9.768152 5.480591 8.035516 8.317253 3.409549 6.445377 3.886965 2.154008 2.167429 3.418887 1.089118 6.904022 7.252808 2.723813 8.720084 5.543167 4.982584 2.478284 4.321373 0.000000 2.937088 2.030736 4.104250 4.574175 4.440130 2.781609 3.898337 2.140096 3.947594 2.176047 3.937753 5.267067 6.298106 5.238594 6.302151 3.512505 1.108895 7.673360 3.444044 3.718729 3.213309 5.671981 5.616692 7.305531 0.000000 6.100990 6.313463 7.046745 2.498926 2.543402 4.547877 1.030900 3.325908 6.459151 3.399934 6.487433 7.176185 7.854146 7.209086 7.836649 2.118453 3.822887 8.876950 2.098469 4.618239 6.242348 7.467412 7.512530 8.556800 4.928547 0.000000 5.184183 4.378591 6.408546 5.083201 2.536765 4.558344 3.324327 1.022435 5.870243 3.323558 5.500507 7.162164 7.717404 6.532825 7.986555 3.873434 2.105025 8.907444 2.097477 5.342643 4.633810 7.683365 6.599883 9.004827 2.398513 4.169030 0.000000 6.480118 7.022751 7.019318 8.589348 10.480097 7.331223 9.294598 9.126626 4.794919 7.928479 4.292331 4.275459 2.144188 3.049062 3.024847 8.496369 8.317316 1.102253 9.626389 7.745773 5.126766 5.102098 3.167772 3.126998 8.227823 9.849736 9.571634 0.000000 6.514267 7.316229 7.016884 7.746576 10.102868 6.996280 8.691905 8.983158 4.828562 7.583667 4.554812 4.065546 2.165456 3.392053 2.697007 7.867707 8.209782 1.099662 9.248681 7.225611 5.504401 4.772073 3.715610 2.506490 8.342952 9.101493 9.579091 1.768041 0.000000 6.517623 7.003065 7.325663 7.818045 9.349166 7.021408 8.297260 8.300604 4.830916 7.341608 4.060700 4.563206 2.166862 2.688238 3.401800 7.696132 7.708031 1.099387 8.615001 7.467270 4.763169 5.516102 2.487066 3.730384 7.798797 8.750625 8.758521 1.768142 1.765549 0.000000 0.5406065 0.2039760 0.1818394 -14.06911 -14.05852 -14.03890 -10.05351 -10.03166 -9.97360 -9.96937 -9.95569 -9.94648 -9.94338 -9.94291 -9.93255 -9.93225 -9.91107 -7.95457 -5.97456 -5.97172 -5.96989 -1.11234 -1.01377 -0.99924 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127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74089 1.22759 0.97485 1.00634 1.15168 0.38639 1.79914 1.80130 1.79874 0.20834 0.20702 0.20854 0.74281 0.77038 0.73035 0.41045 0.25763 0.40772 1.13251 0.85908 0.95406 1.02416 1.20047 1.19034 1.02932 0.42455 0.44006 0.31633 1.13253 0.85903 0.95856 1.02258 1.22927 0.96888 1.21593 0.43746 0.26692 0.45141 1.13243 0.85924 0.97071 0.83795 1.16183 1.13062 1.12199 0.39341 0.35872 0.25182 1.13243 0.85927 0.97112 0.82898 1.06091 1.06140 1.29490 0.29468 0.28634 0.42780 1.15911 0.83112 0.79545 0.85902 1.00868 1.05810 1.05374 0.29638 0.33994 0.38052 1.15922 0.83106 0.83294 0.72785 1.06735 1.05647 0.98252 0.29573 0.25314 0.20211 1.15913 0.83120 0.82687 0.72098 1.07108 1.07053 0.98208 0.27587 0.27997 0.16108 1.17419 0.81390 0.74791 0.52031 0.87041 0.92244 0.89671 0.02838 -0.02001 0.12889 1.17425 0.81429 0.75372 0.30007 0.84325 0.85903 0.91485 0.07399 0.06175 -0.12647 1.17437 0.81400 0.75514 0.53143 0.89230 0.90000 0.82864 0.14044 -0.02298 0.20438 1.17437 0.81401 0.75486 0.53973 0.86168 0.95627 0.80203 0.03065 0.19617 0.11431 1.17443 0.81400 0.76579 0.36471 0.86324 0.91436 0.80085 -0.03425 -0.19093 0.04401 1.17436 0.81403 0.75314 0.54055 0.87046 0.93656 0.82311 0.08710 0.20776 0.17065 1.17436 0.81403 0.75334 0.54055 0.88592 0.91133 0.83265 0.18239 0.04915 0.22576 1.17447 0.81404 0.79439 0.19583 0.80828 0.80278 0.90991 0.13372 0.11804 0.11071 1.17434 0.81421 0.75621 0.49397 0.79930 0.81478 0.98674 0.12342 0.11644 0.13799 1.17415 0.81431 0.72413 0.72752 0.90548 0.92155 0.92735 0.18001 0.21526 0.22462 1.17441 0.81445 0.79181 0.12568 0.83664 0.84212 0.84689 0.11107 0.10448 0.20249 0.46908 0.15474 0.51020 0.22431 0.50901 0.21494 0.51708 0.23223 0.51674 0.23179 0.49211 0.18228 0.47780 0.15987 0.48607 0.16602 0.50682 0.24663 0.51060 0.25481 0.51103 0.25538 4.3750 -3.0605 0.3018 5.3477 -107.6983 -126.6628 -122.9565 -13.8593 12.0216 8.6419 11.4076 -7.5569 -3.8506 -13.8593 12.0216 8.6419 82.1158 -1.2422 15.9656 20.8628 30.8755 21.6585 -43.0076 -26.5476 16.3402 2.5442 -5538.3176 -1655.2966 -1103.1841 -535.6769 252.5595 -354.9471 242.9749 126.9970 149.2765 -1309.9113 -986.9470 -418.7642 89.8290 81.8555 14.0431 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.20039999999983 AuxInfo=1/0/N:18,14,15,11,12,13,9,10,16,17,19,6,7,8,4,5,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.2,15.1,16.1,17.1,19.3/rA:30S3OO1O1O1N2NNC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:s1;s1;;;;;;s1;s6;s9;s9;;s11s13;s12s13;s4s7s10;s2s8s10;s13;s5s7s8;s6;s11;s12;s14;s15;s17;s7;s8;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.951770 0.000000 1.646510 2.866555 0.000000 6.121857 4.187387 6.596833 0.000000 5.358514 4.224524 5.720752 4.656832 0.000000 4.594117 3.147277 4.550812 2.913754 5.436808 0.000000 5.129751 3.362472 5.632702 2.334808 2.337559 3.667886 0.000000 3.537306 2.438784 3.611285 4.110291 2.344626 3.597245 2.366593 0.000000 1.884523 2.864272 2.759537 6.724775 4.567818 5.800699 5.127509 3.445024 0.000000 4.070160 2.362713 4.238854 2.442053 4.172847 1.298984 2.464095 2.455580 4.931964 0.000000 2.855204 3.279432 4.069624 6.722173 4.425388 6.367084 5.042776 3.929591 1.408841 5.365514 0.000000 2.833628 3.926945 2.946959 7.589650 4.813894 6.514848 5.818722 3.801425 1.407052 5.666438 2.467317 0.000000 4.699665 5.298788 5.297487 8.380581 4.737861 8.103552 6.295720 4.913532 2.815230 7.015417 2.467505 2.467115 0.000000 4.164438 4.542628 5.164429 7.594304 4.504299 7.515858 5.661384 4.635008 2.420636 6.416605 1.410675 2.831719 1.421539 0.000000 4.151176 5.027483 4.345509 8.366951 4.885144 7.642445 6.358166 4.530333 2.420881 6.670136 2.832566 1.412030 1.420357 2.443593 0.000000 5.077696 3.173640 5.501823 1.261085 3.643258 2.484659 1.396805 2.852152 5.569884 1.524417 5.660056 6.364456 7.227223 6.526769 7.142777 0.000000 2.825023 1.475968 2.938246 3.752571 3.665328 2.450271 2.814627 1.460739 3.519493 1.522220 4.154698 4.158702 5.676094 5.205361 5.210771 2.590433 0.000000 6.215467 6.721498 6.754138 9.473017 5.427084 9.439602 7.275423 6.083344 4.331092 8.295767 3.854131 3.856756 1.516329 2.551590 2.554464 8.352344 7.014185 0.000000 4.566813 3.187111 4.919353 3.666765 1.259318 4.188391 1.427528 1.386689 4.204230 2.916653 4.250240 4.655017 5.121663 4.718471 5.085008 2.527853 2.507852 6.083812 0.000000 5.536555 3.959134 5.588501 2.469393 5.905317 1.047031 3.879550 4.351587 6.708923 1.940200 7.151643 7.477055 8.932191 8.275712 8.558034 2.526751 3.350055 10.229064 4.687184 0.000000 2.986723 3.059448 4.463322 6.298700 4.697926 6.144353 4.873339 4.199880 2.185825 5.181768 1.095159 3.458548 3.460181 2.182096 3.927609 5.367060 4.196603 4.732147 4.381006 6.833574 0.000000 2.926068 4.183416 2.426970 7.847657 5.344779 6.404289 6.220670 3.991733 2.170602 5.715276 3.450335 1.096216 3.469668 3.927643 2.198189 6.615466 4.198827 4.750582 5.064707 7.416414 4.350032 0.000000 5.024296 5.188519 6.158306 7.867744 4.837679 8.133258 5.964112 5.333795 3.414983 6.993604 2.169163 3.927670 2.180617 1.095974 3.437796 6.900975 5.927786 2.753973 5.169706 8.807313 2.504630 5.023561 0.000000 5.004631 5.934608 4.907719 9.164531 5.467180 8.347095 7.113441 5.180841 3.415266 7.410898 3.928571 2.171032 2.179504 3.437950 1.096022 7.920505 5.943076 2.759283 5.765110 9.281841 5.023628 2.529272 4.345166 0.000000 2.742708 2.118874 2.250016 4.594935 4.449474 2.615928 3.830227 2.106189 3.683000 2.179082 4.626824 4.079554 5.980788 5.692819 5.264265 3.507478 1.107814 7.353013 3.386358 3.638926 4.811316 3.831002 6.539502 5.872560 0.000000 6.014300 4.254012 6.608791 2.560187 2.508305 4.529146 1.025308 3.275185 5.856316 3.401887 5.574724 6.551706 6.702666 6.029457 6.936635 2.080785 3.831552 7.529918 2.078561 4.575992 5.347181 7.043649 6.166073 7.687119 4.853757 0.000000 3.495184 2.960574 3.352995 5.128760 2.542681 4.413772 3.282369 1.022208 3.058436 3.379032 3.721910 3.062600 4.273532 4.265147 3.712133 3.872463 2.146685 5.418652 2.043993 5.244859 4.249705 3.197677 5.084864 4.254005 2.400239 4.099763 0.000000 6.661368 6.882400 7.157253 9.183838 4.876206 9.398011 6.909089 5.916961 4.811855 8.196241 4.300638 4.369334 2.167489 3.025196 3.120831 8.095699 7.016198 1.107183 5.717480 10.127035 5.115068 5.235523 3.098293 3.267795 7.435978 7.055968 5.292733 0.000000 6.709498 7.409311 7.043304 10.301664 6.173120 10.066111 8.092570 6.688059 4.857498 8.970481 4.629988 4.100039 2.180515 3.446374 2.699518 9.139088 7.617740 1.103299 6.822290 10.905089 5.589202 4.819254 3.779935 2.473438 7.821264 8.402827 5.908554 1.781548 0.000000 6.715660 7.223716 7.444244 9.964556 6.100536 10.072995 7.826600 6.836948 4.857460 8.920107 4.128407 4.603322 2.180241 2.743741 3.409715 8.902831 7.687374 1.104063 6.749266 10.829671 4.846110 5.561521 2.561387 3.719409 8.097496 8.008511 6.266171 1.779550 1.788517 0.000000 0.5574540 0.2324483 0.1844831 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 211 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50517 LenC2= 8671 LenP2D= 27823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.90D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 215 215 215 215 215 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1286.92421051619 -1286.56451322326 0.359697292930 -1287.37167335777 -0.807160134510 -1287.45910849144 -0.087435133677 -1287.56363509982 -0.104526608372 -1287.59889753813 -0.035262438318 -1287.60387420901 -0.004976670874 -1287.60438844178 -0.000514232775 -1287.60450707558 -0.000118633802 -1287.60450974003 -0.000002664446 -1287.60445077855 0.000058961483 -1287.60445022704 0.000000551503 -1287.60445132147 -0.000001094423 -1287.60445142762 -0.000000106149 -1287.60445148355 -0.000000055935 -1287.60445148876 -0.000000005206 -1287.60445148908 -0.000000000323 -1287.60445148910 -0.000000000016 -1287.60445148913 -0.000000000036 -1287.60445149 19 1.284368742092e+03 -6.180082797214e+03 2.029913490299e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.72127132e+00 -1.20407395e+00 1.18739388e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.006568454 -0.055142765 0.096625948 -0.061598367 -0.072383296 -0.145131018 0.051282925 0.178930603 0.003200312 0.025463287 0.043433319 0.059778808 -0.046911320 -0.048255271 0.005280593 -0.041294509 -0.003353432 0.029544066 0.005219358 0.001492883 -0.023651823 0.009372650 0.013182197 0.011635501 0.050739020 -0.037947810 0.019730400 0.007142838 0.006189882 0.012517099 -0.014571176 -0.006028347 -0.011079848 -0.002431757 0.019265938 0.004170249 0.002766051 -0.004336066 0.002980528 0.001585912 -0.000810815 0.001170719 0.000567602 -0.000277323 0.000316803 -0.023578665 -0.039769352 -0.050089490 -0.011017639 -0.013613337 -0.022753061 0.010980557 -0.008336231 0.005266151 0.033147653 0.032432378 -0.004532440 0.009207543 -0.001982535 -0.005207117 -0.000253516 0.001372114 -0.000740112 -0.001027170 0.000010046 -0.001196944 0.000139312 -0.003994026 -0.000761736 0.002642401 0.001424025 0.002528009 -0.003708991 -0.001208739 0.012224384 0.002499639 0.001533777 -0.005528972 -0.001973701 -0.001454117 0.004626439 0.003230823 -0.000090132 -0.001965156 0.000705323 0.002463044 0.002222505 -0.001757630 -0.002746612 -0.001180800 0.178930603 0.034181212 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1287.74738489230 -1287.74746509802 -0.000080205721 -1287.74745024243 0.000014855594 -1287.74746675343 -0.000016511006 -1287.74744443341 0.000022320020 -1287.74743601254 0.000008420877 -1287.74744512851 -0.000009115975 -1287.74744506951 0.000000059005 -1287.74744524184 -0.000000172336 -1287.74744524334 -0.000000001499 -1287.74744524360 -0.000000000256 -1287.74744524363 -0.000000000033 -1287.74744524365 -0.000000000022 -1287.74744524 13 1.282605343697e+03 -6.140386770502e+03 2.012170728692e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.240372 -18.804107 -18.788604 -18.778667 -18.763834 -14.069167 -14.052771 -14.025502 -10.060317 -10.042450 -10.017322 -9.989796 -9.963516 -9.949239 -9.945841 -9.941868 -9.936006 -9.935867 -9.912783 -7.835059 -5.855733 -5.854037 -5.847839 -1.002859 -0.982358 -0.963129 -0.926225 -0.885366 -0.861225 -0.852216 -0.815667 -0.743526 -0.709745 -0.695916 -0.671548 -0.633198 -0.622920 -0.615240 -0.582729 -0.548460 -0.532850 -0.520406 -0.493537 -0.480063 -0.462362 -0.448983 -0.446423 -0.433425 -0.431782 -0.418904 -0.408236 -0.403716 -0.397730 -0.392719 -0.384959 -0.376240 -0.370809 -0.364316 -0.349341 -0.339133 -0.336850 -0.329477 -0.310963 -0.275622 -0.270696 -0.265579 -0.260151 -0.257003 -0.249693 -0.247471 -0.246211 -0.236447 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6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74130 1.22692 0.98330 1.00087 1.16768 0.82598 1.79224 1.79562 1.79873 0.21106 0.21069 0.20920 0.62127 0.66569 0.71768 0.40932 0.48018 0.35462 1.13275 0.85896 0.97202 0.95432 1.02801 1.20803 1.05379 0.38025 0.45282 0.34114 1.13286 0.85893 0.98115 1.02227 1.14939 1.19391 0.91179 0.48673 0.49314 0.32383 1.13255 0.85913 0.97792 0.86441 1.03844 1.30533 1.02090 0.25040 0.44316 0.33325 1.13253 0.85918 0.97599 0.85103 1.15981 1.09966 1.11742 0.37343 0.28042 0.39533 1.15992 0.83019 0.90361 0.81633 0.96076 1.09448 0.82006 0.08223 0.30544 0.26385 1.15919 0.83107 0.83355 0.71375 1.01737 1.00620 1.09590 0.15909 0.19595 0.36113 1.15914 0.83119 0.82493 0.70167 1.08004 0.94364 1.10339 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0.15903 0.48136 0.15921 0.48684 0.14988 0.50434 0.24352 0.50969 0.26117 0.50860 0.26067 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O O O N N N C C C C C C C C C C C H H H H H H H H H H H 0.787644 -0.382098 -0.553996 -0.225508 -0.244805 -0.236853 -0.373193 -0.333925 -0.214116 0.060174 -0.202739 -0.226934 0.453782 -0.345438 -0.373905 0.140621 -0.232252 -0.797380 0.207302 0.269846 0.259046 0.299004 0.243601 0.245407 0.342009 0.359437 0.363273 0.252139 0.229136 0.230722 0.00000 2.07506825e+00 -8.50854449e-01 1.28659892e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2743 -2.1627 0.3270 5.7098 -111.3000 -128.7200 -113.6089 -4.2930 3.9804 -0.6686 6.5763 -10.8437 4.2674 -4.2930 3.9804 -0.6686 8.7509 -37.0656 -69.2769 -9.6376 -36.3433 -60.0079 -1.7546 -6.7491 8.4750 -3.3719 -5267.6735 -2075.0340 -565.8470 -28.1423 159.8066 264.2329 -28.9245 126.3307 -41.5202 -1103.6308 -971.5639 -418.7653 12.9858 34.1155 59.8370 0 -1287.7474452 8.364E-9 4.049E-5 4.8893236,-8.0620395,3.1727159,-3.1917289,2.9593181,-0.4970643 C01 [X(C11H11N3O4S1)] 2.0750682 -0.8508544 0.1286599 @ 0.000073380 -0.000069550 -0.000100368 -0.000085604 -0.000071397 0.000033303 0.000017263 0.000015446 0.000078319 -0.000061838 -0.000036378 0.000026786 0.000035659 -0.000051227 -0.000024504 -0.000054909 -0.000003070 -0.000021247 0.000008658 -0.000035831 -0.000022823 0.000032664 -0.000092495 -0.000035273 -0.000050054 0.000077492 -0.000012234 -0.000102581 -0.000017196 0.000058625 0.000023781 0.000012304 0.000003063 0.000003622 0.000005854 0.000013599 -0.000007392 0.000007306 0.000000781 0.000009911 -0.000022949 -0.000016968 0.000006986 0.000005798 0.000019069 0.000092180 0.000063620 -0.000045127 0.000123640 0.000083275 0.000012523 0.000004256 -0.000006295 -0.000007441 -0.000064650 0.000101876 0.000031823 0.000006250 -0.000020608 0.000008053 -0.000002746 -0.000015863 0.000003156 0.000008580 0.000007469 0.000010766 -0.000006135 -0.000002778 -0.000002185 -0.000006394 0.000014565 -0.000000659 0.000000085 0.000017165 -0.000006837 -0.000007318 -0.000003914 -0.000006241 -0.000005861 0.000003025 0.000010590 0.000005166 0.000012362 -0.000000267 -0.000002688 0.000010914 -0.000004487 0.000006089 0.000011079 -0.000003794 270.20039999999983 AuxInfo=1/0/N:18,14,15,11,12,13,9,10,16,17,19,6,7,8,4,5,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.2,15.1,16.1,17.1,19.3/rA:30S3OO1O1O1N2NNC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:s1;s1;;;;;;s1;s6;s9;s9;;s11s13;s12s13;s4s7s10;s2s8s10;s13;s5s7s8;s6;s11;s12;s14;s15;s17;s7;s8;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000236129 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H11N3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.20039999999983 0 1 AuxInfo=1/0/N:18,14,15,11,12,13,9,10,16,17,19,6,7,8,4,5,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.2,15.1,16.1,17.1,19.3/rA:30S3OO1O1O1N2NNC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:s1;s1;;;;;;s1;s6;s9;s9;;s11s13;s12s13;s4s7s10;s2s8s10;s13;s5s7s8;s6;s11;s12;s14;s15;s17;s7;s8;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28496.inp" -scrdir="/scratch/" chk=000236129-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000236129 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000293 0.000069 0.099272 0.031412 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.614098e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1557.8632958432 220 512 220 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.20039999999983 AuxInfo=1/0/N:18,14,15,11,12,13,9,10,16,17,19,6,7,8,4,5,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.2,15.1,16.1,17.1,19.3/rA:30S3OO1O1O1N2NNC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:s1;s1;;;;;;s1;s6;s9;s9;;s11s13;s12s13;s4s7s10;s2s8s10;s13;s5s7s8;s6;s11;s12;s14;s15;s17;s7;s8;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.951770 0.000000 1.646511 2.866555 0.000000 6.121856 4.187387 6.596832 0.000000 5.358513 4.224524 5.720751 4.656831 0.000000 4.594117 3.147278 4.550812 2.913754 5.436809 0.000000 5.129751 3.362472 5.632702 2.334807 2.337559 3.667887 0.000000 3.537305 2.438784 3.611284 4.110291 2.344625 3.597246 2.366594 0.000000 1.884523 2.864272 2.759537 6.724774 4.567817 5.800699 5.127509 3.445023 0.000000 4.070160 2.362713 4.238854 2.442052 4.172847 1.298985 2.464095 2.455581 4.931964 0.000000 2.855205 3.279433 4.069624 6.722173 4.425388 6.367085 5.042776 3.929590 1.408842 5.365514 0.000000 2.833627 3.926945 2.946959 7.589649 4.813894 6.514848 5.818722 3.801425 1.407052 5.666438 2.467317 0.000000 4.699665 5.298788 5.297487 8.380581 4.737861 8.103553 6.295721 4.913532 2.815231 7.015418 2.467505 2.467115 0.000000 4.164438 4.542628 5.164428 7.594303 4.504299 7.515858 5.661384 4.635007 2.420635 6.416605 1.410674 2.831719 1.421540 0.000000 4.151176 5.027483 4.345510 8.366950 4.885144 7.642446 6.358166 4.530333 2.420881 6.670136 2.832566 1.412030 1.420356 2.443592 0.000000 5.077696 3.173640 5.501823 1.261085 3.643257 2.484661 1.396804 2.852152 5.569884 1.524417 5.660056 6.364456 7.227224 6.526769 7.142777 0.000000 2.825023 1.475969 2.938245 3.752570 3.665327 2.450272 2.814627 1.460740 3.519494 1.522220 4.154698 4.158702 5.676095 5.205361 5.210771 2.590433 0.000000 6.215467 6.721498 6.754137 9.473016 5.427085 9.439603 7.275424 6.083344 4.331092 8.295767 3.854130 3.856756 1.516328 2.551591 2.554463 8.352344 7.014185 0.000000 4.566813 3.187111 4.919352 3.666765 1.259317 4.188392 1.427529 1.386689 4.204230 2.916653 4.250240 4.655017 5.121663 4.718471 5.085008 2.527853 2.507852 6.083812 0.000000 5.536555 3.959133 5.588501 2.469392 5.905317 1.047031 3.879549 4.351587 6.708923 1.940200 7.151643 7.477055 8.932191 8.275711 8.558034 2.526751 3.350054 10.229064 4.687184 0.000000 2.986723 3.059449 4.463323 6.298700 4.697925 6.144353 4.873339 4.199879 2.185826 5.181768 1.095160 3.458548 3.460182 2.182096 3.927609 5.367060 4.196604 4.732147 4.381006 6.833574 0.000000 2.926068 4.183416 2.426970 7.847656 5.344778 6.404289 6.220670 3.991732 2.170602 5.715276 3.450335 1.096216 3.469668 3.927642 2.198189 6.615466 4.198827 4.750582 5.064706 7.416414 4.350032 0.000000 5.024295 5.188518 6.158306 7.867744 4.837679 8.133258 5.964112 5.333795 3.414983 6.993603 2.169162 3.927670 2.180618 1.095975 3.437795 6.900974 5.927787 2.753975 5.169706 8.807312 2.504629 5.023561 0.000000 5.004631 5.934607 4.907719 9.164530 5.467180 8.347095 7.113441 5.180840 3.415266 7.410898 3.928570 2.171032 2.179504 3.437950 1.096022 7.920505 5.943076 2.759283 5.765110 9.281841 5.023628 2.529272 4.345167 0.000000 2.742708 2.118874 2.250015 4.594934 4.449474 2.615928 3.830228 2.106190 3.683000 2.179083 4.626824 4.079555 5.980788 5.692819 5.264266 3.507479 1.107815 7.353013 3.386359 3.638926 4.811317 3.831002 6.539502 5.872560 0.000000 6.014299 4.254012 6.608790 2.560187 2.508305 4.529146 1.025308 3.275184 5.856315 3.401886 5.574724 6.551706 6.702666 6.029456 6.936634 2.080784 3.831551 7.529918 2.078560 4.575992 5.347181 7.043648 6.166073 7.687119 4.853757 0.000000 3.495183 2.960574 3.352994 5.128759 2.542681 4.413772 3.282369 1.022208 3.058436 3.379032 3.721910 3.062600 4.273532 4.265146 3.712134 3.872463 2.146685 5.418653 2.043993 5.244858 4.249705 3.197677 5.084864 4.254005 2.400239 4.099762 0.000000 6.661368 6.882400 7.157253 9.183838 4.876206 9.398012 6.909089 5.916960 4.811856 8.196241 4.300637 4.369334 2.167489 3.025196 3.120831 8.095699 7.016198 1.107183 5.717479 10.127034 5.115068 5.235523 3.098294 3.267795 7.435978 7.055968 5.292733 0.000000 6.709498 7.409312 7.043304 10.301663 6.173121 10.066112 8.092570 6.688059 4.857498 8.970481 4.629988 4.100039 2.180514 3.446375 2.699518 9.139088 7.617741 1.103299 6.822290 10.905089 5.589203 4.819254 3.779936 2.473439 7.821265 8.402827 5.908555 1.781548 0.000000 6.715660 7.223716 7.444244 9.964556 6.100535 10.072996 7.826600 6.836947 4.857460 8.920107 4.128407 4.603322 2.180240 2.743742 3.409715 8.902831 7.687374 1.104063 6.749265 10.829670 4.846110 5.561521 2.561387 3.719409 8.097496 8.008510 6.266171 1.779550 1.788517 0.000000 C11H11N3O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.20039999999983 AuxInfo=1/0/N:18,14,15,11,12,13,9,10,16,17,19,6,7,8,4,5,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.2,15.1,16.1,17.1,19.3/rA:30S3OO1O1O1N2NNC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:s1;s1;;;;;;s1;s6;s9;s9;;s11s13;s12s13;s4s7s10;s2s8s10;s13;s5s7s8;s6;s11;s12;s14;s15;s17;s7;s8;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5574541 0.2324483 0.1844831 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50517 LenC2= 8671 LenP2D= 27823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.90D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 215 215 215 215 215 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1287.11113560727 -1285.98790157602 1.123234031244 -1286.66035836336 -0.672456787341 -1282.99723847966 3.663119883703 -1287.34971886144 -4.352480381780 -1287.68151824424 -0.331799382795 -1287.72081981057 -0.039301566329 -1287.74196911068 -0.021149300110 -1287.74666672784 -0.004697617162 -1287.74723532191 -0.000568594073 -1287.74730668531 -0.000071363397 -1287.74731948892 -0.000012803608 -1287.74732306071 -0.000003571794 -1287.74740571823 -0.000082657521 -1287.74740574447 -0.000000026239 -1287.74740531079 0.000000433680 -1287.74740643531 -0.000001124524 -1287.74740650324 -0.000000067922 -1287.74740650938 -0.000000006144 -1287.74740650961 -0.000000000227 -1287.74740650965 -0.000000000040 -1287.74740650967 -0.000000000022 -1287.74740651 22 1.282605496051e+03 -6.140387015699e+03 2.012170817295e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 939524096 MDV= 643857082 LenX= 643857082 LenY= 643808241 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906113. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.15D-14 1.08D-09 XBig12= 5.50D+02 7.45D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.15D-14 1.08D-09 XBig12= 2.39D+02 3.15D+00. 90 vectors produced by pass 2 Test12= 1.15D-14 1.08D-09 XBig12= 1.58D+00 1.81D-01. 90 vectors produced by pass 3 Test12= 1.15D-14 1.08D-09 XBig12= 1.91D-03 3.57D-03. 80 vectors produced by pass 4 Test12= 1.15D-14 1.08D-09 XBig12= 4.89D-07 5.43D-05. 17 vectors produced by pass 5 Test12= 1.15D-14 1.08D-09 XBig12= 4.61D-11 7.54D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.08D-09 XBig12= 7.34D-15 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 460 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.793 -34.683 173.358 -17.249 -15.589 125.859 432.054 -89.398 378.084 -69.808 -73.281 300.437 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2158.700S 2017-12-16T15:50:41.000+01:00 -88.24038 -18.80409 -18.78861 -18.77866 -18.76384 -14.06917 -14.05277 -14.02550 -10.06033 -10.04245 -10.01733 -9.98980 -9.96350 -9.94922 -9.94583 -9.94186 -9.93600 -9.93585 -9.91278 -7.83507 -5.85574 -5.85405 -5.84785 -1.00286 -0.98236 -0.96313 -0.92623 -0.88537 -0.86123 -0.85222 -0.81566 -0.74352 -0.70974 -0.69592 -0.67155 -0.63320 -0.62292 -0.61524 -0.58272 -0.54845 -0.53285 -0.52041 -0.49354 -0.48006 -0.46236 -0.44899 -0.44642 -0.43342 -0.43179 -0.41890 -0.40823 -0.40371 -0.39772 -0.39272 -0.38496 -0.37624 -0.37081 -0.36431 -0.34934 -0.33913 -0.33685 -0.32947 -0.31096 -0.27561 -0.27070 -0.26558 -0.26015 -0.25700 -0.24969 -0.24747 -0.24621 -0.23645 -0.23033 -0.14055 -0.11683 -0.07131 -0.06408 -0.04817 -0.03704 -0.02252 0.00393 0.04108 0.06257 0.06697 0.07664 0.08516 0.09264 0.10678 0.11534 0.12076 0.13001 0.13141 0.13638 0.14062 0.14513 0.15488 0.16078 0.16239 0.17762 0.18049 0.19629 0.20523 0.22168 0.23209 0.24183 0.24344 0.25589 0.26443 0.27054 0.27232 0.28429 0.28919 0.30089 0.30718 0.31695 0.32569 0.32753 0.33484 0.34271 0.34584 0.35650 0.36760 0.37732 0.37851 0.38105 0.38849 0.39814 0.40141 0.41515 0.42251 0.42707 0.43108 0.44177 0.45950 0.46156 0.47030 0.47739 0.47890 0.50627 0.51515 0.51665 0.53790 0.54337 0.57063 0.58018 0.58753 0.59405 0.60360 0.63637 0.63950 0.65108 0.67938 0.69315 0.70430 0.71235 0.71754 0.73535 0.74639 0.76533 0.77245 0.78203 0.80115 0.80420 0.81235 0.83607 0.84762 0.86332 0.87051 0.88406 0.89885 0.90845 0.93106 0.94177 0.95908 0.97820 0.99795 1.00682 1.01938 1.04479 1.05385 1.05694 1.07358 1.07978 1.13931 1.14774 1.18069 1.20960 1.25355 1.30768 1.35172 1.39758 1.41836 1.43555 1.45791 1.62807 1.66558 1.73019 5.04028 5.06914 5.08933 7.45376 22.26562 22.29768 22.38795 22.50158 22.52982 22.54302 22.58512 22.59199 22.63019 22.66604 22.75022 31.43247 31.44991 31.48872 41.38173 41.49083 41.52022 41.52595 191.70356 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O O O N N N C C C C C C C C C C C H H H H H H H H H H H 0.787581 -0.382035 -0.554007 -0.225537 -0.244720 -0.236897 -0.373164 -0.333789 -0.214092 0.060217 -0.202855 -0.226571 0.453934 -0.345553 -0.373933 0.140732 -0.232577 -0.797340 0.207054 0.269849 0.259038 0.298866 0.243590 0.245426 0.342136 0.359451 0.363247 0.252117 0.229126 0.230708 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O O N N N C C C C C C C C C C C 0.787581 -0.382035 -0.554007 -0.225537 -0.244720 0.032952 -0.013713 0.029458 -0.214092 0.060217 0.056183 0.072295 0.453934 -0.101963 -0.128508 0.140732 0.109559 -0.085389 0.207054 0.00000 2.15956325e+00 -5.55731849e-01 2.69643951e-01 2.37793481e+02 -3.46833729e+01 1.73358440e+02 -1.72493031e+01 -1.55892144e+01 1.25858731e+02 -7.1474 -5.6753 0.0007 0.0008 0.0017 11.6153 15.6502 18.0822 36.8082 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2030 18.0064 36.7665 46.2810 56.9213 64.4130 116.5933 123.4000 138.1310 153.1512 168.8330 210.2286 275.6115 291.2176 321.6389 347.2306 361.8530 372.9633 389.7510 404.1984 423.2933 437.9539 462.1617 488.8599 507.0265 537.3729 585.4740 614.5688 624.4557 625.1124 698.2350 710.9960 714.1355 753.3590 774.4741 781.8164 803.8719 818.5824 842.9976 852.7235 867.9797 931.2001 960.0865 970.8641 986.0265 990.3445 997.7469 1021.1079 1048.5707 1051.5142 1119.3354 1121.4210 1188.1013 1221.1041 1223.6191 1278.2067 1298.6345 1309.8420 1338.1648 1367.5245 1376.9869 1394.7174 1397.1712 1399.8029 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1.0285 1.0493 1.0675 1.0717 0.8326 1.7319 2.4218 0.5417 4.9315 0.5364 3.7417 1.5866 0.7178 0.7641 0.7824 0.9281 2.0027 1.5144 1.0891 1.5495 1.3712 0.9769 0.9442 2.6431 2.1740 2.8055 1.2652 1.4322 2.8458 1.8704 5.0792 2.4698 4.0163 1.4210 1.9165 1.3839 1.3652 3.0261 9.7609 8.9936 12.9814 13.1455 8.6672 5.4410 5.7961 6.0600 6.2025 6.2834 6.3005 6.4095 6.4461 6.7833 7.8654 8.0136 0.3946 1.0476 0.2161 0.6195 0.2552 0.3024 0.5618 1.8189 5.8944 3.5558 3.6481 3.9105 0.9984 4.5692 26.9893 26.0236 13.8456 18.6399 4.0654 0.6760 8.9416 7.5424 47.2062 13.7166 57.5986 24.4438 12.6565 14.6091 42.9271 32.7686 12.4588 2.4053 5.7001 106.6909 88.5396 0.5975 52.0356 45.9809 82.4432 8.8930 57.7257 36.5457 1.5785 140.7943 5.2094 1.1152 0.5461 81.2983 24.5824 22.3959 14.1292 8.8938 8.7153 23.8867 234.3800 148.3205 1.6144 104.7765 18.0212 1.6131 0.8155 113.6175 15.8023 18.9564 13.0164 16.0835 13.3564 15.4384 0.1249 28.0964 262.5763 17.8718 369.8076 17.4062 8.0381 19.5070 14.7189 6.4958 6.0745 11.0059 7.4389 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